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Kwak, Sang Kyu (곽상규)

Department
School of Energy and Chemical Engineering(에너지화학공학과)
Website
http://home.unist.ac.kr/professor/skkwak/
Lab
Kyu’s MolSim Lab @ UNIST (분자 모델링 및 전산모사 연구실)
Research Keywords
다차원 분자모델링 및 전산모사, 밀도범함수이론, 분자동역학, 몬테카를로 전산모사, 조립질 전산모사, 연속제 전산모사, 열역학, 통계역학, 분자물리, 다차원분자모델링, Multiscale Molecular Modeling and Simulation, Density Functional Theory, Molecular Dynamics, Monte Carlo Simulation, Coarse-grained Simulation, Continuum Simulation, Thermodynamics, Statistical Mechanics, Molecular Physics
Research Interests
Multiscale molecular modeling and simulation is being used in a variety of research fields, owing to the advantage of being able to describe macroscopic phenomena through investigating molecular behavior at the atomic level. In conjunction with the development of computation technology and computer performance, the development of computer simulation research methodology is accelerating, and is particularly actively used in research fields related to nano and biomaterials. Through computer simulation theories and techniques that have been developed over the past decades, precise observations of phenomena occurring at the atomic scale can be gradually expanded to the level of experimental special and temporal scale. Thus, the current research trend is changing from experiment-oriented research to collaboration with computational research or even leading research prior to experiment. In line with these research trends, our lab conducts various theoretical researches in multidimensional levels on a wide range of topics such as energy and materials.
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Issue DateTitleAuthor(s)TypeViewAltmetrics
2020-10Solving two environmental issues simultaneously: Waste polyethylene terephthalate plastic bottle-derived microporous carbons for capturing CO2Yuan, Xiangzhou; Lee, Jong Gyu; Yun, Heesun, et alARTICLE10 Solving two environmental issues simultaneously: Waste polyethylene terephthalate plastic bottle-derived microporous carbons for capturing CO2
2020-10Facile Microfluidic Fabrication of 3D hydrogel SERS Substrate with High Reusability and Reproducibility via Programmable Maskless Flow MicrolithographyShin, Yoonkyung; Jeon, Inkyu; You, Younghoon, et alARTICLE8 Facile Microfluidic Fabrication of 3D hydrogel SERS Substrate with High Reusability and Reproducibility via Programmable Maskless Flow Microlithography
2020-09Dynamic Multi-modal Holograms of Conjugated Organogels via Dithering Mask LithographyOh, Jongwon; Baek, Daehye; Lee, Tae Kyung, et alARTICLE10
2020-08A Robust and Highly Selective Catalytic System of Copper-Silica Nanocomposite and 1-Butanol in Fructose Hydrogenation to MannitolUpare, Pravin P.; Hwang, Young Kyu; Kim, Jin Chul, et alARTICLE8 A Robust and Highly Selective Catalytic System of Copper-Silica Nanocomposite and 1-Butanol in Fructose Hydrogenation to Mannitol
2020-08Tailored poly (vinylidene fluoride-co-trifluoroethylene) Crystal Orientation for a Triboelectric Nanogenerator through Epitaxial Growth on a Chitin Nanofiber FilmEom, Kijoo; Shin, Young-Eun; Kim, Joong-Kwon, et alARTICLE10 Tailored poly (vinylidene fluoride-co-trifluoroethylene) Crystal Orientation for a Triboelectric Nanogenerator through Epitaxial Growth on a Chitin Nanofiber Film
2020-07In Situ Interfacial Tuning to Obtain High-Performance Nickel-Rich Cathodes in Lithium Metal BatteriesMa, Hyunsoo; Hwang, Daeyeon; Ahn , Young Jun, et alARTICLE86 In Situ Interfacial Tuning to Obtain High-Performance Nickel-Rich Cathodes in Lithium Metal Batteries
2020-07Phase Engineering of Transition Metal Dichalcogenides with Unprecedentedly High Phase Purity, Stability, and Scalability via Molten-Metal-Assisted IntercalationPark, Sanghyeon; Kim, Changmin; Park, Sung O., et alARTICLE47 Phase Engineering of Transition Metal Dichalcogenides with Unprecedentedly High Phase Purity, Stability, and Scalability via Molten-Metal-Assisted Intercalation
2020-07Effects of Cation Size and Concentration of Cationic Chloride on Properties of Formamidinium Lead Iodide Based Perovskite Solar CellsKim, Minjin; Lee, Tae Kyung; Choi, In Woo, et alARTICLE28 Effects of Cation Size and Concentration of Cationic Chloride on Properties of Formamidinium Lead Iodide Based Perovskite Solar Cells
2020-07An unprecedented c-oriented DDR@MWW zeolite hybrid membrane: new insights into H-2-permselectivities via six membered-ring poresJang, Eunhee; Lee, Jeong Hyeon; Hong, Sungwon, et alARTICLE3 An unprecedented c-oriented DDR@MWW zeolite hybrid membrane: new insights into H-2-permselectivities via six membered-ring pores
2020-07Dual Functionalization of Hexagonal Boron Nitride Nanosheets Using Pyrene-Tethered Poly(4-vinylpyridine) for Stable Dispersion and Facile Device IncorporationLee, Hyeokjung; Lee, Jinseong; Joo, Se Hun, et alARTICLE5 Dual Functionalization of Hexagonal Boron Nitride Nanosheets Using Pyrene-Tethered Poly(4-vinylpyridine) for Stable Dispersion and Facile Device Incorporation
2020-06Mechanism of thermal decomposition of HFO-1234ze(E) under supercritical fluid conditionsGunawan, Ricky; Irriyanto, Miqdar Zulfikar; Cahyadi, Handi Setiadi, et alARTICLE68 Mechanism of thermal decomposition of HFO-1234ze(E) under supercritical fluid conditions
2020-06Antiphase Boundaries as Faceted Metallic Wires in 2D Transition Metal DichalcogenidesKim, Jung Hwa; Kim, Se-Yang; Park, Sung O., et alARTICLE62 Antiphase Boundaries as Faceted Metallic Wires in 2D Transition Metal Dichalcogenides
2020-06Perovskite Granular Wire Photodetectors with Ultrahigh PhotodetectivityLee, Yoon Ho; Song, Inho; Kim, Su Hwan, et alARTICLE21 Perovskite Granular Wire Photodetectors with Ultrahigh Photodetectivity
2020-05An Antiaging Electrolyte Additive for High‐Energy‐Density Lithium‐Ion BatteriesHan, Jung-Gu; Hwang, Chihyun; Kim, Su Hwan, et alARTICLE139 An Antiaging Electrolyte Additive for High‐Energy‐Density Lithium‐Ion Batteries
2020-05Separation principle of xylene isomers and ethylbenzene with hydrogen-bonded host frameworks via first-principles calculationKim, Su Hwan; Park, Ju Hyun; Go, Eun Min, et alARTICLE81 Separation principle of xylene isomers and ethylbenzene with hydrogen-bonded host frameworks via first-principles calculation
2020-05Revealing the Intercalation Mechanisms of Lithium, Sodium, and Potassium in Hard CarbonAlvin, Stevanus; Cahyadi, Handi Setiadi; Hwang, Jieun, et alARTICLE40 Revealing the Intercalation Mechanisms of Lithium, Sodium, and Potassium in Hard Carbon
2020-04Multi-Color Luminescence Transition of Upconversion Nanocrystals via Crystal Phase Control with SiO2 for High Temperature Thermal LabelsBaek, Dahye; Lee, Tae Kyung; Jeon, Inkyu, et alARTICLE92 Multi-Color Luminescence Transition of Upconversion Nanocrystals via Crystal Phase Control with SiO2 for High Temperature Thermal Labels
2020-04The Electromagnetic Absorption of a Na-Ethylenediamine Graphite Intercalation CompoundQuan, Le; Zhang, Hanyang; Wei, Huijie, et alARTICLE82 The Electromagnetic Absorption of a Na-Ethylenediamine Graphite Intercalation Compound
2020-03A study on hydrogen uptake and release of a eutectic mixture of biphenyl and diphenyl etherJang, Munjeong; Shin, Byeong Soo; Jo, Young Suk, et alARTICLE396 A study on hydrogen uptake and release of a eutectic mixture of biphenyl and diphenyl ether
2020-03Reaction kinetics of mixture of nitromethane and detonator confined in carbon nanotubeJeon, Woo Cheol; Lee, Jeong Hyeon; Kim, Jin Chul, et alARTICLE156 Reaction kinetics of mixture of nitromethane and detonator confined in carbon nanotube

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